1-[2-(1,3-benzothiazol-2-ylsulfanyl)benzo[h]quinolin-3-yl]-N-(4-ethoxyphenyl)methanimine

C29H21N3OS2 — CID 135564115

IUPAC1-[2-(1,3-benzothiazol-2-ylsulfanyl)benzo[h]quinolin-3-yl]-N-(4-ethoxyphenyl)methanimine
SMILESCCOc1ccc(/N=C/c2cc3ccc4ccccc4c3nc2Sc2nc3ccccc3s2)cc1
InChIInChI=1S/C29H21N3OS2/c1-2-33-23-15-13-22(14-16-23)30-18-21-17-20-12-11-19-7-3-4-8-24(19)27(20)32-28(21)35-29-31-25-9-5-6-10-26(25)34-29/h3-18H,2H2,1H3/b30-18+
InChIKeyKDRAVRJDGJQAFJ-UXHLAJHPSA-N
MW491.64 g/mol
LogP8.30
Rot. Bonds6

About 1-[2-(1,3-benzothiazol-2-ylsulfanyl)benzo[h]quinolin-3-yl]-N-(4-ethoxyphenyl)methanimine

1-[2-(1,3-benzothiazol-2-ylsulfanyl)benzo[h]quinolin-3-yl]-N-(4-ethoxyphenyl)methanimine (PubChem CID 135564115) has the molecular formula C29H21N3OS2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-ylsulfanyl)benzo[h]quinolin-3-yl]-N-(4-ethoxyphenyl)methanimine.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-ylsulfanyl)benzo[h]quinolin-3-yl]-N-(4-ethoxyphenyl)methanimine
PubChem CID135564115
Molecular FormulaC29H21N3OS2
Molecular Weight491.64 g/mol
Exact Mass491.11
IUPAC Name1-[2-(1,3-benzothiazol-2-ylsulfanyl)benzo[h]quinolin-3-yl]-N-(4-ethoxyphenyl)methanimine
SMILESCCOc1ccc(/N=C/c2cc3ccc4ccccc4c3nc2Sc2nc3ccccc3s2)cc1
InChIInChI=1S/C29H21N3OS2/c1-2-33-23-15-13-22(14-16-23)30-18-21-17-20-12-11-19-7-3-4-8-24(19)27(20)32-28(21)35-29-31-25-9-5-6-10-26(25)34-29/h3-18H,2H2,1H3/b30-18+
InChIKeyKDRAVRJDGJQAFJ-UXHLAJHPSA-N
XLogP8.30
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-Benzothiazol-2-ylsulfanyl)-6-methoxy-2-methylquinoline
CID 224687
4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine
CID 57394203
N-[4-[4-(1,3-benzothiazol-2-yl)phenoxy]butyl]-1,2,3,4-tetrahydroacridin-9-amine
CID 60150405
N-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propyl]-1,2,3,4-tetrahydroacridin-9-amine
CID 70687679
N-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine
CID 70696041
2-[[4-Butoxy-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1,3-benzothiazole
CID 2821894
2-[[2-(4-Methoxyphenyl)-4-phenyl-3-quinolyl]sulfanyl]-1,3-benzothiazole
CID 56641875
2-(8-Methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
CID 164618723
6-[Difluoro-[2-fluoro-4-(6-methylnaphthalen-2-yl)phenyl]methoxy]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole
CID 146335526
6-Ethoxy-2-{[(2-methylbiphenyl-3-yl)methyl]sulfanyl}-1,3-benzothiazole
CID 1972659
1-{[(6-Ethoxy-1,3-benzothiazol-2-yl)thio]acetyl}-2,2,4-trimethyl-4-phenyl-1,2,3,4-tetrahydroquinoline
CID 3411760
6-Ethoxy-2-(2-quinolylmethylthio)benzothiazole
CID 26434943

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-ylsulfanyl)benzo[h]quinolin-3-yl]-N-(4-ethoxyphenyl)methanimine?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-ylsulfanyl)benzo[h]quinolin-3-yl]-N-(4-ethoxyphenyl)methanimine (CID 135564115) is 1-[2-(1,3-benzothiazol-2-ylsulfanyl)benzo[h]quinolin-3-yl]-N-(4-ethoxyphenyl)methanimine.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-ylsulfanyl)benzo[h]quinolin-3-yl]-N-(4-ethoxyphenyl)methanimine?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-ylsulfanyl)benzo[h]quinolin-3-yl]-N-(4-ethoxyphenyl)methanimine is CCOc1ccc(/N=C/c2cc3ccc4ccccc4c3nc2Sc2nc3ccccc3s2)cc1.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-ylsulfanyl)benzo[h]quinolin-3-yl]-N-(4-ethoxyphenyl)methanimine?
The InChIKey is KDRAVRJDGJQAFJ-UXHLAJHPSA-N. The full InChI is InChI=1S/C29H21N3OS2/c1-2-33-23-15-13-22(14-16-23)30-18-21-17-20-12-11-19-7-3-4-8-24(19)27(20)32-28(21)35-29-31-25-9-5-6-10-26(25)34-29/h3-18H,2H2,1H3/b30-18+.
What are the key properties of 1-[2-(1,3-benzothiazol-2-ylsulfanyl)benzo[h]quinolin-3-yl]-N-(4-ethoxyphenyl)methanimine?
1-[2-(1,3-benzothiazol-2-ylsulfanyl)benzo[h]quinolin-3-yl]-N-(4-ethoxyphenyl)methanimine has a molecular weight of 491.64 g/mol, XLogP of 8.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-2-ylsulfanyl)benzo[h]quinolin-3-yl]-N-(4-ethoxyphenyl)methanimine is sourced from PubChem (CID 135564115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).